4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C12H11ClF4N6O — CID 171131005

IUPAC4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nn(C)c(F)c1C=NNC(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H11ClF4N6O/c1-5-6(10(14)23(3)20-5)4-18-19-11(24)8-7(13)9(12(15,16)17)21-22(8)2/h4H,1-3H3,(H,19,24)
InChIKeyUWJAJEBRMBZMAX-UHFFFAOYSA-N
MW366.71 g/mol
LogP2.04
Rot. Bonds3

About 4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171131005) has the molecular formula C12H11ClF4N6O and a molecular weight of 366.71 g/mol. Its IUPAC name is 4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID171131005
Molecular FormulaC12H11ClF4N6O
Molecular Weight366.71 g/mol
Exact Mass366.06
IUPAC Name4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1nn(C)c(F)c1C=NNC(=O)c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H11ClF4N6O/c1-5-6(10(14)23(3)20-5)4-18-19-11(24)8-7(13)9(12(15,16)17)21-22(8)2/h4H,1-3H3,(H,19,24)
InChIKeyUWJAJEBRMBZMAX-UHFFFAOYSA-N
XLogP2.04
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 171131005) is 4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1nn(C)c(F)c1C=NNC(=O)c1c(Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is UWJAJEBRMBZMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF4N6O/c1-5-6(10(14)23(3)20-5)4-18-19-11(24)8-7(13)9(12(15,16)17)21-22(8)2/h4H,1-3H3,(H,19,24).
What are the key properties of 4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 366.71 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171131005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).